CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04074 (4371)

Formula C₅H₈O₃

MW 116.12

InChIKey QHKABHOOEWYVLI-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 0.2961

PSA 54.37

MR 28.1208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.72641

PM7_Total_Energy_ev -1608.29446

PM7_Electronic_Energy_ev -6647.00818

PM7_Dipole_Debye 1.41795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.395

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 149.6

PM7_COSMO_Volue_cubic_ang 144.21

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 10.395

PM7_Energy_Gap_ev 9.664

PM7_Global_Hardness_ev 4.832

PM7_Global_Softness_ev 0.20695364238410596

PM7_Chemical_Potential_ev -5.563

PM7_Electronigativity_ev 5.563

PM7_Back_Donation_Energy_ev -1.208

PM7_Electrophilicity_ev 3.2022939776490067

OPENEYE_Name 3-methyl-2-oxo-butanoic acid

SMILES C(=O)(C(=O)O)C(C)C

Canonical_SMILES CC(C(=O)C(=O)O)C

InChI 1/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

AuxInfo 1/1/N:3,4,5,1,2,6,7,8/E:(1,2)(7,8)/F:3,4,5,1,2,6,8,7/E:(1,2)/rA:16nCCCCCOOOHHHHHHHH/rB:s1;;;s1s3s4;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s8;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.75,1.299,0;-.25,-2.1651,0;

Duplicates DB04074

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04074.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04074.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04074.sdf

Formula	C₅H₈O₃
MW	116.12
InChIKey	QHKABHOOEWYVLI-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	0.2961
PSA	54.37
MR	28.1208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.72641
PM7_Total_Energy_ev	-1608.29446
PM7_Electronic_Energy_ev	-6647.00818
PM7_Dipole_Debye	1.41795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.395
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	149.6
PM7_COSMO_Volue_cubic_ang	144.21
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	10.395
PM7_Energy_Gap_ev	9.664
PM7_Global_Hardness_ev	4.832
PM7_Global_Softness_ev	0.20695364238410596
PM7_Chemical_Potential_ev	-5.563
PM7_Electronigativity_ev	5.563
PM7_Back_Donation_Energy_ev	-1.208
PM7_Electrophilicity_ev	3.2022939776490067
OPENEYE_Name	3-methyl-2-oxo-butanoic acid
SMILES	C(=O)(C(=O)O)C(C)C
Canonical_SMILES	CC(C(=O)C(=O)O)C
InChI	1/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
AuxInfo	1/1/N:3,4,5,1,2,6,7,8/E:(1,2)(7,8)/F:3,4,5,1,2,6,8,7/E:(1,2)/rA:16nCCCCCOOOHHHHHHHH/rB:s1;;;s1s3s4;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s8;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.75,1.299,0;-.25,-2.1651,0;
Duplicates	DB04074
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04074.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04074.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04074.sdf